13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C28H34N4O4 — CID 68943210

IUPAC13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN(CC)CC)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C28H34N4O4/c1-5-30(6-2)13-14-31-26(34)28(4)17-22-21-16-20(36-7-3)11-12-23(21)29-24(22)25(32(28)27(31)35)18-9-8-10-19(33)15-18/h8-12,15-16,25,29,33H,5-7,13-14,17H2,1-4H3
InChIKeyUJEKLDOIXZYCML-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.28
Rot. Bonds8

About 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68943210) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68943210
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN(CC)CC)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C28H34N4O4/c1-5-30(6-2)13-14-31-26(34)28(4)17-22-21-16-20(36-7-3)11-12-23(21)29-24(22)25(32(28)27(31)35)18-9-8-10-19(33)15-18/h8-12,15-16,25,29,33H,5-7,13-14,17H2,1-4H3
InChIKeyUJEKLDOIXZYCML-UHFFFAOYSA-N
XLogP4.28
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941986
13-[2-(diethylamino)ethyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68940665
13-[2-[ethyl(2-methoxyethyl)amino]ethyl]-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68939255
(10R,15S)-13-[2-(azetidin-1-yl)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941767
4-ethoxy-13-[3-[2-hydroxyethyl(methyl)amino]propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68997552
13-[2-[ethyl(methyl)amino]ethyl]-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68940447
(15S)-4-ethoxy-13-[3-(ethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 166697655
13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68938746
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941510
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-piperidin-1-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946254
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-morpholin-4-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68945062
4-chloro-13-[3-(diethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941022

Frequently Asked Questions

What is the IUPAC name of 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68943210) is 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN(CC)CC)C(=O)N1C3c1cccc(O)c1.
What is the InChIKey of 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is UJEKLDOIXZYCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-5-30(6-2)13-14-31-26(34)28(4)17-22-21-16-20(36-7-3)11-12-23(21)29-24(22)25(32(28)27(31)35)18-9-8-10-19(33)15-18/h8-12,15-16,25,29,33H,5-7,13-14,17H2,1-4H3.
What are the key properties of 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 490.60 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68943210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).